4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

C32H36F6N2O3 — CID 122676594

About 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 122676594) has the molecular formula C32H36F6N2O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
• PubChem CID: 122676594
• Molecular Formula: C32H36F6N2O3
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.26
• IUPAC Name: 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
• SMILES: CCCN1CC2N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21
• InChI: InChI=1S/C32H36F6N2O3/c1-3-15-39-19-26-30(18-20-4-7-23(33)8-5-20,24-9-6-22(17-25(24)39)29(2,34)32(36,37)38)14-16-40(26)28(43)31(35)12-10-21(11-13-31)27(41)42/h4-9,17,21,26H,3,10-16,18-19H2,1-2H3,(H,41,42)
• InChIKey: DVCGHHJFIBOYAW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (CID 122676594) is 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is CCCN1CC2N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21.

What is the InChIKey of 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The InChIKey is DVCGHHJFIBOYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F6N2O3/c1-3-15-39-19-26-30(18-20-4-7-23(33)8-5-20,24-9-6-22(17-25(24)39)29(2,34)32(36,37)38)14-16-40(26)28(43)31(35)12-10-21(11-13-31)27(41)42/h4-9,17,21,26H,3,10-16,18-19H2,1-2H3,(H,41,42).

What are the key properties of 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 610.64 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-[(4-fluorophenyl)methyl]-5-propyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).